Se atom incorporation in fullerenes by using nuclear recoil and ab initio molecular dynamics simulation

T. Ohtsuki, K. Ohno, K. Shiga, Y. Kawazoe, H. Yuki

研究成果: ジャーナルへの寄稿学術論文査読

6 被引用数 (Scopus)

抄録

The formation of Se-atom-incorporated fullerenes has been investigated by using radionuclides produced by nuclear reactions. From the trace of radioactivities of 75Se after high-performance liquid chromatography, it was found that the formation of endohedral fullerenes or heterofullerenes is possible by a recoil process following the nuclear reactions. To confirm the produced materials, ab initio molecular-dynamics simulations based on an all-electron mixed-basis approach were carried out. We found that the insertion of a Se atom into C60 cage is much easier than that of As and Ge atoms. The result indicates that an electron affinity of doping atoms seems to be important in the formation of foreign-atom-doped fullerenes.

本文言語英語
論文番号073402
ページ(範囲)734021-734024
ページ数4
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
65
7
出版ステータス出版済み - 2002 2月 15

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